ChemSpider 2D Image | (2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-g lucopyranoside | C59H107N2O21

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-g lucopyranoside

  • Molecular FormulaC59H107N2O21
  • Average mass1180.482 Da
  • Monoisotopic mass1179.737183 Da
  • ChemSpider ID58145709

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 18 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl (6R)-5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-g lucopyranoside [ACD/IUPAC Name]
(2S,3R,4E)-3-Hydroxy-2-(stearoylamino)-4-octadecen-1-yl-(6R)-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D- glucopyranosid [German] [ACD/IUPAC Name]
(6R)-5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->;4)-β-D-glucopyranoside de (2S,3R,4E)-3-hydroxy-2-(stearoylamino )-4-octadécén-1-yle [French] [ACD/IUPAC Name]
Octadecanamide, N-[(1S,2R,3E)-1-[[[O-5-(acetylamino)-3,5-dideoxy-D-glycero-α-D-galacto-2-nonulopyranonosyl-(2->3)-O-β-D-galactopyranosyl-(1->4)-β-D-glucopyranosyl]oxy]methyl]-2-hydroxy-3-hep tadecen-1-yl]-, ion(1-) [ACD/Index Name]
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl -5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2->3)-β-D-galactopyranosyl-(1->4)-β-D-glucopyranoside
GM3 (d18:1/C18:0)(1-)
missing
N-acetyl-α-neuraminyl-(2->3)-β-D-galactosyl-(1->4)-β-D-glucosyl-(1<->1)-N-(octadecanoyl)-sphing-4-enine
α-N-acetylneuraminyl-(2->3)-β-D-galactosyl-(1->4)-β-D-glucosyl-(1<->1)-N-(octadecanoyl)-sphing-4-enine
α-N-acetylneuraminyl-(2->3)-β-D-galactosyl-(1->4)-β-D-glucosyl-(1<->1)-N-(octadecanoyl)sphingosine(1-)
More...
  • Miscellaneous

    • Chemical Class:

      An anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy group of ganglioside GM3 (d18:1/C18:0); major species at pH 7.3. ChEBI CHEBI:88235

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 1260.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 212.1±6.0 kJ/mol
Flash Point: 715.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 4
ACD/LogP: 11.23
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 362.66
ACD/KOC (pH 5.5): 263.02
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 148.90
ACD/KOC (pH 7.4): 107.99
Polar Surface Area: 376 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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